4-(5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 524090
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(ncc(s1)CN1CCN(c2c(c(ncn2)C)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1c(ncnc1C)N1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H26N6OS/c1-14-15(2)20-13-21-17(14)23-5-3-22(4-6-23)12-16-11-19-18(26-16)24-7-9-25-10-8-24/h11,13H,3-10,12H2,1-2H3
• InChIKey: LKJAQMIQBQCQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5584339
• LogD (pH = 7.4): 2.2146337
• Log P: 2.3336468
• 摩尔折射率: 105.7287 cm^3
• 极化性: 39.068424 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.94
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4